N-[(10S)-3,4,5-trimethoxy-14-(4-methylpiperidin-1-yl)-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase ID: 199224
• Molecular Formular: C27H34N2O5
• Molecular Mass: 466.56926
• Monoisotopic Mass: 466.2467722
• SMILES: c12c(cc(=O)c(cc2)N2CCC(CC2)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)N2CCC(CC2)C)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O5/c1-16-10-12-29(13-11-16)22-9-7-19-20(15-23(22)31)21(28-17(2)30)8-6-18-14-24(32-3)26(33-4)27(34-5)25(18)19/h7,9,14-16,21H,6,8,10-13H2,1-5H3,(H,28,30)/t21-/m0/s1
• InChIKey: RFLWTFICDUSZFP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(10S)-3,4,5-trimethoxy-14-(4-methylpiperidin-1-yl)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC Traditional name: N-[(10S)-3,4,5-trimethoxy-14-(4-methylpiperidin-1-yl)-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

Database IDs

• PubChem SID: 164255134
• PubChem CID: 16399362

CALCULATED PROPERTIES

• Acid pKa: 15.190666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.579075
• LogD (pH = 7.4): 2.6637993
• Log P: 2.6649938
• Molar Refractivity: 135.0418 cm^3
• Polarizability: 50.612953 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds